BerkeleyGW is an open-source program package to calculate quasi-particle spectrum and optical responses from mean-field result by using GW approximation and Bethe-Salpeter equation. This is compatible with output files of many commonly used DFT codes such as Quantum ESPRESSO.
An open-source application of molecular modeling/editing for quantum chemical calculation. This application supports graphical user interface (GUI) for input-file preparation for software of quantum chemical calculation such as GAMESS, Gaussian, etc., and displays their results by reading output files. It can also make movies in the formats of vector graphics, POV-Ray, and so on.
A collection of C++ interfaces for simulation of mesoscale properties based on grid data. By using provided header files, one can easily construct programs for simulation of various phenomena such as solidification, crystal growth, and spinodal decomposition, based on a Monte Carlo method, cellar automaton, and a phase-field method. This interface supports parallel computing by MPI, and also provides converters of output files for visualization software such as ParaView.
An application for three-dimensional visualization with the ray tracing method. This application can visualize arbitrary positions and shapes of objects such as spheres and cubes. It can visualize three-dimensional data obtained from computational fluid dynamics etc. by volume rendering. It can also be used for simple three-dimensional graphical simulator with macro functions.
An open-source application for modeling, visualization, and analysis of biomolecule systems such as proteins, nuclear acids, and lipid bilayers. This application visualizes biomolecules by reading Protein Data Bank (PDB) files. It supports various options in rendering and coloring of molecules, and also can animate the result of a molecular dynamics simulation.
Fortran codes for computing the specified k-th eigenvalue and eigenvector for generalized symmetric definite eigenvalue problems. Sylvester’s law of inertia is employed as the fundamental principle in computations, and the sparse direct linear solver (MUMPS) is used in the main routine. By inputting Hamiltonian and its overlap matrices, user can compute electron’s energy and its wave function in the specified k-th energy level.
C ++ / Python library for simulation of quantum computer. Users can perform simulations of quantum circuits constructed from variational quantum circuits and noisy quantum gates for the development of NISQ devices. It also supports OpenMP and GPU parallelization.
Web server that offers various crystallographic tools free of charge. The server offers over 70 tools/utilities related to space group, magnetic space group, representation theory, scattering theory, etc. The tools are accessed through a web interface.
Open-source package for molecular dynamics simulation designed for biological macromolecules. This package can perform molecular dynamics simulation of biological macromolecules such as proteins, lipids, and nuclear acids as well as solutions by controlling temperature and pressure. This package can treat long-range interaction and free energy, and is designed for parallel computing.
An open-source application for the first-principles calculation based on the all-electron method with localized bases. By adopting the full-potential LMTO method, high-speed electronic state calculation can be performed with a less number of bases compared with the standard all-electron method. There is no restriction on symmetries as in the LMTO-ASA method, and spin polarization and spin-orbit interaction can also be treated.